2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one

C19H24N5O5P — CID 145045952

IUPAC2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
SMILESCCC(=O)COP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1
InChIInChI=1S/C19H24N5O5P/c1-2-15(25)11-29-30(28-10-14-6-4-3-5-7-14)13-27-9-8-24-12-21-16-17(24)22-19(20)23-18(16)26/h3-7,12H,2,8-11,13H2,1H3,(H3,20,22,23,26)
InChIKeyRWDOQKYMGJNHAB-UHFFFAOYSA-N
MW433.41 g/mol
LogP2.20
Rot. Bonds12

About 2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 145045952) has the molecular formula C19H24N5O5P and a molecular weight of 433.41 g/mol. Its IUPAC name is 2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
PubChem CID145045952
Molecular FormulaC19H24N5O5P
Molecular Weight433.41 g/mol
Exact Mass433.15
IUPAC Name2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
SMILESCCC(=O)COP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1
InChIInChI=1S/C19H24N5O5P/c1-2-15(25)11-29-30(28-10-14-6-4-3-5-7-14)13-27-9-8-24-12-21-16-17(24)22-19(20)23-18(16)26/h3-7,12H,2,8-11,13H2,1H3,(H3,20,22,23,26)
InChIKeyRWDOQKYMGJNHAB-UHFFFAOYSA-N
XLogP2.20
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046158
2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046038
2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal
CID 145046107
ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 167044524
2-amino-9-[2-[[(4-methylphenyl)methoxy-(2-methylsulfanylethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046036
2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045812
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046153
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxymethyl (4-fluorophenyl) carbonate
CID 145045864
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
CID 145045857
2-amino-9-[2-[2-[(3-fluorophenyl)methoxy-(2-oxobutoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953851
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 4-methylbenzenecarbothioate
CID 145046111
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methylsulfanylethoxy)phosphanyl]oxyethyl] benzenecarbothioate;benzaldehyde
CID 145045994

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one (CID 145045952) is 2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one is CCC(=O)COP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.
What is the InChIKey of 2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is RWDOQKYMGJNHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N5O5P/c1-2-15(25)11-29-30(28-10-14-6-4-3-5-7-14)13-27-9-8-24-12-21-16-17(24)22-19(20)23-18(16)26/h3-7,12H,2,8-11,13H2,1H3,(H3,20,22,23,26).
What are the key properties of 2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 433.41 g/mol, XLogP of 2.20, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 145045952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).